CID 9970687

Panaquinquecol 7

Structural Information

Molecular Formula
C17H24O3
SMILES
CCCCCCCC1C(O1)CC#CC#CC(=O)CCO
InChI
InChI=1S/C17H24O3/c1-2-3-4-5-8-11-16-17(20-16)12-9-6-7-10-15(19)13-14-18/h16-18H,2-5,8,11-14H2,1H3
InChIKey
XEUPFPHHPCQXFV-UHFFFAOYSA-N
Compound name
8-(3-heptyloxiran-2-yl)-1-hydroxyocta-4,6-diyn-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

116
Patents

276.17255 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17983 156.3
[M+Na]+ 299.16177 172.1
[M-H]- 275.16527 161.4
[M+NH4]+ 294.20637 165.9
[M+K]+ 315.13571 163.8
[M+H-H2O]+ 259.16981 146.1
[M+HCOO]- 321.17075 166.3
[M+CH3COO]- 335.18640 220.3
[M+Na-2H]- 297.14722 159.1
[M]+ 276.17200 155.9
[M]- 276.17310 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe